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PUBCHEM-ZINC05308203

 MMsINC code: MMs03236211
Type: Neutral
Formula: C15H16O
SMILES:   O=C(CCCC)C#C\C=C\c1ccccc1
InChI:   InChI=1/C15H16O/c1-2-3-12-15(16)13-8-7-11-14-9-5-4-6-10-14/h4-7,9-11H,2-3,12H2,1H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.292 g/mol  logS: -4.99032  SlogP: 3.46251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00783636  Sterimol/B1: 2.37522  Sterimol/B2: 2.37577  Sterimol/B3: 3.81299
  Sterimol/B4: 3.93621  Sterimol/L: 18.6479 
 
 Surface and Volume Properties
  Accessible surface: 507.783  Positive charged surface: 285.805  Negative charged surface: 221.979  Volume: 236.875
  Hydrophobic surface: 446.238  Hydrophilic surface: 61.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.